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Updated: May 17, 2025

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Tuning of aromaticity and reactivity in gold-substituted cyclopropenyl cations
Erick Cerpa1, Alba Vargas-Caamal1, Luz Diego2
1Departamento de Formación Básica Disciplinaria, Unidad Profesional Interdisciplinaria de Ingeniería Campus Guanajuato, Instituto Politécnico Nacional, C.P. 36275, Silao de la Victoria, Gto, Mexico. jcerpa@ipn.mx.
Abstract:
This study investigate the structural, electronic, and reactivity properties of the aurocarbon C3H2Au+, C3HAu2+, and C3Au3+ clusters. A potential energy surface exploration indicates that the most stable isomers adopt cyclic structures, supporting the gold-hydrogen analogy in these cationic systems. These cyclic forms preserve the characteristic geometry of the cyclopropenyl cation, with covalent C-Au interactions confirmed by multiple bonding analyses. All three systems exhibit a delocalized 3c-2e π-bond across the carbon ring, consistent with an aromatic behavior. The substitution of hydrogen by gold alters local reactivity patterns.
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